1-[2-(4-methylpentyl)morpholine-4-carbonyl]naphthalen-2-ol

• ChemBase ID: 510200
• Molecular Formular: C21H27NO3
• Molecular Mass: 341.44398
• Monoisotopic Mass: 341.19909373
• SMILES: c1(C(=O)N2CC(OCC2)CCCC(C)C)c2c(ccc1O)cccc2
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1c(O)ccc2c1cccc2)C
• InChI: InChI=1S/C21H27NO3/c1-15(2)6-5-8-17-14-22(12-13-25-17)21(24)20-18-9-4-3-7-16(18)10-11-19(20)23/h3-4,7,9-11,15,17,23H,5-6,8,12-14H2,1-2H3
• InChIKey: YWOOMMBZWYVNET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methylpentyl)morpholine-4-carbonyl]naphthalen-2-ol
• IUPAC Traditional name: 1-[2-(4-methylpentyl)morpholine-4-carbonyl]naphthalen-2-ol
• Synonyms: 1-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}-2-naphthol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.982325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.9470544
• LogD (pH = 7.4): 4.8483834
• Log P: 4.9484715
• Molar Refractivity: 99.7298 cm^3
• Polarizability: 39.663757 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.09
• LOG S: -4.6
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5